CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-231.785493
Energy at 298.15K
HF Energy	-231.044313
Nuclear repulsion energy	175.969574

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3045	8.42
2	A'	3182	3024	19.45
3	A'	3094	2940	20.13
4	A'	3081	2927	9.68
5	A'	3069	2916	11.90
6	A'	1778	1690	85.54
7	A'	1539	1462	11.12
8	A'	1508	1433	26.18
9	A'	1496	1421	2.46
10	A'	1453	1380	8.05
11	A'	1425	1354	62.98
12	A'	1399	1329	13.88
13	A'	1215	1155	57.39
14	A'	1132	1075	1.15
15	A'	1025	974	5.06
16	A'	965	917	6.64
17	A'	783	744	3.21
18	A'	598	568	8.44
19	A'	407	387	3.89
20	A'	255	243	4.56
21	A"	3190	3031	20.27
22	A"	3161	3004	9.77
23	A"	3112	2958	8.31
24	A"	1535	1459	9.87
25	A"	1514	1438	13.52
26	A"	1310	1245	0.06
27	A"	1154	1097	0.04
28	A"	970	922	3.13
29	A"	769	731	2.95
30	A"	472	449	0.01
31	A"	218	207	0.10
32	A"	107	102	0.02
33	A"	40i	38i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 25038.1 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 23793.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G*

A	B	C
0.31739	0.12024	0.09161

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.067	1.636	0.000
C2	0.000	0.552	0.000
C3	0.513	-0.883	0.000
C4	-0.608	-1.915	0.000
O5	-1.186	0.813	0.000
H6	0.588	2.615	0.000
H7	1.709	1.542	0.881
H8	1.709	1.542	-0.881
H9	-0.198	-2.928	0.000
H10	-1.243	-1.798	0.880
H11	-1.243	-1.798	-0.880
H12	1.166	-1.010	-0.873
H13	1.166	-1.010	0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5207	2.5791	3.9261	2.3980	1.0897	1.0942	1.0942	4.7356	4.2305	4.2305	2.7877	2.7877
C2	1.5207		1.5239	2.5410	1.2138	2.1446	2.1625	2.1625	3.4856	2.8000	2.8000	2.1355	2.1355
C3	2.5791	1.5239		1.5234	2.3996	3.4984	2.8436	2.8436	2.1647	2.1660	2.1660	1.0975	1.0975
C4	3.9261	2.5410	1.5234		2.7883	4.6849	4.2537	4.2537	1.0925	1.0912	1.0912	2.1740	2.1740
O5	2.3980	1.2138	2.3996	2.7883		2.5282	3.1125	3.1125	3.8687	2.7552	2.7552	3.1001	3.1001
H6	1.0897	2.1446	3.4984	4.6849	2.5282		1.7847	1.7847	5.5979	4.8573	4.8573	3.7726	3.7726
H7	1.0942	2.1625	2.8436	4.2537	3.1125	1.7847		1.7610	4.9384	4.4572	4.7921	3.1432	2.6088
H8	1.0942	2.1625	2.8436	4.2537	3.1125	1.7847	1.7610		4.9384	4.7921	4.4572	2.6088	3.1432
H9	4.7356	3.4856	2.1647	1.0925	3.8687	5.5979	4.9384	4.9384		1.7729	1.7729	2.5098	2.5098
H10	4.2305	2.8000	2.1660	1.0912	2.7552	4.8573	4.4572	4.7921	1.7729		1.7594	3.0809	2.5339
H11	4.2305	2.8000	2.1660	1.0912	2.7552	4.8573	4.7921	4.4572	1.7729	1.7594		2.5339	3.0809
H12	2.7877	2.1355	1.0975	2.1740	3.1001	3.7726	3.1432	2.6088	2.5098	3.0809	2.5339		1.7457
H13	2.7877	2.1355	1.0975	2.1740	3.1001	3.7726	2.6088	3.1432	2.5098	2.5339	3.0809	1.7457

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.798	C1	C2	O5	122.156
C2	C1	H6	109.373	C2	C1	H7	110.526
C2	C1	H8	110.526	C2	C3	C4	113.000
C2	C3	H12	108.001	C2	C3	H13	108.001
C3	C2	O5	122.047	C3	C4	H9	110.610
C3	C4	H10	110.793	C3	C4	H11	110.793
C4	C3	H12	111.054	C4	C3	H13	111.054
H6	C1	H7	109.609	H6	C1	H8	109.609
H7	C1	H8	107.167	H9	C4	H10	108.551
H9	C4	H11	108.551	H10	C4	H11	107.442
H12	C3	H13	105.376

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-231.785493
Energy at 298.15K
HF Energy	-231.044324
Nuclear repulsion energy	175.964118

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3045	8.41
2	A	3190	3031	20.24
3	A	3182	3024	19.41
4	A	3161	3004	9.81
5	A	3112	2957	8.34
6	A	3094	2940	20.14
7	A	3081	2928	9.65
8	A	3069	2916	11.94
9	A	1778	1690	85.50
10	A	1539	1462	11.13
11	A	1535	1459	9.86
12	A	1514	1438	13.51
13	A	1508	1433	26.21
14	A	1496	1421	2.51
15	A	1453	1380	7.99
16	A	1425	1354	63.01
17	A	1399	1329	13.81
18	A	1310	1245	0.06
19	A	1215	1155	57.39
20	A	1154	1096	0.04
21	A	1131	1075	1.17
22	A	1025	974	5.03
23	A	970	921	3.13
24	A	965	917	6.64
25	A	783	744	3.20
26	A	769	731	2.95
27	A	598	568	8.47
28	A	472	449	0.01
29	A	407	387	3.89
30	A	255	242	4.56
31	A	218	207	0.10
32	A	106	101	0.02
33	A	40i	38i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 25037.1 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 23792.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G*

A	B	C
0.31750	0.12020	0.09160

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	-0.496	0.000
C2	-0.524	0.167	0.000
C3	0.678	-0.764	0.000
C4	2.006	-0.022	-0.000
O5	-0.398	1.379	-0.000
H6	-2.663	0.268	-0.001
H7	-2.001	-1.136	-0.880
H8	-2.001	-1.135	0.881
H9	2.841	-0.726	-0.000
H10	2.092	0.619	-0.879
H11	2.092	0.618	0.879
H12	0.593	-1.424	0.872
H13	0.593	-1.425	-0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5163	2.5790	3.9223	2.3946	1.0894	1.0941	1.0941	4.7339	4.2247	4.2248	2.7881	2.7880
C2	1.5163		1.5204	2.5373	1.2179	2.1416	2.1579	2.1578	3.4817	2.7960	2.7962	2.1313	2.1314
C3	2.5790	1.5204		1.5216	2.3975	3.4968	2.8442	2.8447	2.1636	2.1640	2.1640	1.0976	1.0976
C4	3.9223	2.5373	1.5216		2.7826	4.6785	4.2515	4.2518	1.0922	1.0910	1.0910	2.1739	2.1739
O5	2.3946	1.2179	2.3975	2.7826		2.5228	3.1098	3.1094	3.8630	2.7475	2.7478	3.0986	3.0986
H6	1.0894	2.1416	3.4968	4.6785	2.5228		1.7847	1.7847	5.5935	4.8480	4.8484	3.7722	3.7719
H7	1.0941	2.1579	2.8442	4.2515	3.1098	1.7847		1.7606	4.9385	4.4532	4.7881	3.1435	2.6098
H8	1.0941	2.1578	2.8447	4.2518	3.1094	1.7847	1.7606		4.9390	4.7882	4.4533	2.6104	3.1444
H9	4.7339	3.4817	2.1636	1.0922	3.8630	5.5935	4.9385	4.9390		1.7728	1.7728	2.5107	2.5106
H10	4.2247	2.7960	2.1640	1.0910	2.7475	4.8480	4.4532	4.7882	1.7728		1.7581	3.0803	2.5340
H11	4.2248	2.7962	2.1640	1.0910	2.7478	4.8484	4.7881	4.4533	1.7728	1.7581		2.5339	3.0803
H12	2.7881	2.1313	1.0976	2.1739	3.0986	3.7722	3.1435	2.6104	2.5107	3.0803	2.5339		1.7448
H13	2.7880	2.1314	1.0976	2.1739	3.0986	3.7719	2.6098	3.1444	2.5106	2.5340	3.0803	1.7448

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.263	C1	C2	O5	121.902
C2	C1	H6	109.457	C2	C1	H7	110.468
C2	C1	H8	110.461	C2	C3	C4	113.048
C2	C3	H12	107.905	C2	C3	H13	107.908
C3	C2	O5	121.835	C3	C4	H9	110.669
C3	C4	H10	110.772	C3	C4	H11	110.772
C4	C3	H12	111.165	C4	C3	H13	111.165
H6	C1	H7	109.642	H6	C1	H8	109.638
H7	C1	H8	107.143	H9	C4	H10	108.585
H9	C4	H11	108.584	H10	C4	H11	107.356
H12	C3	H13	105.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)